N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 427580
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c([nH]nc1C)SCC(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)CSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C14H18N4O2S/c1-9(11-5-4-6-12(7-11)20-3)15-13(19)8-21-14-16-10(2)17-18-14/h4-7,9H,8H2,1-3H3,(H,15,19)(H,16,17,18)/t9-/m1/s1
• InChIKey: CPGBSQZBUXUUEC-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3087435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.058222
• LogD (pH = 7.4): 2.009866
• Log P: 2.0588899
• Molar Refractivity: 84.2218 cm^3
• Polarizability: 31.790358 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -2.98
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6